1-benzyl-3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]pyrazole-5-carboxamide

C26H27ClN4OS — CID 2814451

IUPAC1-benzyl-3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]pyrazole-5-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)c3cc(C(C)(C)C)nn3Cc3ccccc3)sc2C)cc1Cl
InChIInChI=1S/C26H27ClN4OS/c1-16-11-12-19(13-20(16)27)23-17(2)33-25(28-23)29-24(32)21-14-22(26(3,4)5)30-31(21)15-18-9-7-6-8-10-18/h6-14H,15H2,1-5H3,(H,28,29,32)
InChIKeyWDOXAKQSGRBIBP-UHFFFAOYSA-N
MW479.05 g/mol
LogP6.87
Rot. Bonds5

About 1-benzyl-3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]pyrazole-5-carboxamide

1-benzyl-3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]pyrazole-5-carboxamide (PubChem CID 2814451) has the molecular formula C26H27ClN4OS and a molecular weight of 479.05 g/mol. Its IUPAC name is 1-benzyl-3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]pyrazole-5-carboxamide
PubChem CID2814451
Molecular FormulaC26H27ClN4OS
Molecular Weight479.05 g/mol
Exact Mass478.16
IUPAC Name1-benzyl-3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]pyrazole-5-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)c3cc(C(C)(C)C)nn3Cc3ccccc3)sc2C)cc1Cl
InChIInChI=1S/C26H27ClN4OS/c1-16-11-12-19(13-20(16)27)23-17(2)33-25(28-23)29-24(32)21-14-22(26(3,4)5)30-31(21)15-18-9-7-6-8-10-18/h6-14H,15H2,1-5H3,(H,28,29,32)
InChIKeyWDOXAKQSGRBIBP-UHFFFAOYSA-N
XLogP6.87
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.05
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]pyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]pyrazole-5-carboxamide (CID 2814451) is 1-benzyl-3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]pyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]pyrazole-5-carboxamide is Cc1ccc(-c2nc(NC(=O)c3cc(C(C)(C)C)nn3Cc3ccccc3)sc2C)cc1Cl.
What is the InChIKey of 1-benzyl-3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]pyrazole-5-carboxamide?
The InChIKey is WDOXAKQSGRBIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4OS/c1-16-11-12-19(13-20(16)27)23-17(2)33-25(28-23)29-24(32)21-14-22(26(3,4)5)30-31(21)15-18-9-7-6-8-10-18/h6-14H,15H2,1-5H3,(H,28,29,32).
What are the key properties of 1-benzyl-3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]pyrazole-5-carboxamide?
1-benzyl-3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]pyrazole-5-carboxamide has a molecular weight of 479.05 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-tert-butyl-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 2814451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).